UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-o 7-[(2S,3S,4S)-3,4-dihydroxy-2-(h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 100 0.52 Binding ≤ 1μM
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 100 0.52 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.32 -8 -15.14 6 8 0 134 266.257 2 ↓
Hi High (pH 8-9.5) -1.86 -10.1 -52.63 5 8 -1 137 265.249 2 ↓
Lo Low (pH 4.5-6) -2.32 -6.96 -49.88 7 8 1 139 267.265 2 ↓

Analogs

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Popular Name: 7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-oxo-3,5-dihydropyrrolo[3,2-d]pyri 7-[(2R,3S,4S,5S)-3,4-dihydroxy-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 100 0.45 Binding ≤ 1μM
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 100 0.45 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.59 -6.28 -54.99 6 10 -1 174 309.258 3 ↓
Mid Mid (pH 6-8) -2.59 -6.14 -50.3 7 10 0 179 310.266 3 ↓

Analogs

4846113
4846113

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Popular Name: DNC000268 DNC000268

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.40 -6.79 -15.9 6 8 0 134 266.257 2 ↓
Hi High (pH 8-9.5) -1.95 -8.84 -50.37 5 8 -1 137 265.249 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC000268 DNC000268

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.40 -7.94 -22.76 6 8 0 134 266.257 2 ↓
Hi High (pH 8-9.5) -2.23 -9.61 -60.69 4 8 -1 134 265.249 2 ↓
Mid Mid (pH 6-8) -2.69 -5.76 -76.8 6 8 1 135 267.265 2 ↓

Parameters Provided:

ring.id = 168920
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 168920 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168920&filter.purchasability=annotated

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